Alice Cuzzocrea

TL;DR: This second release of i-PI not only includes several new advanced path integral methods, but also offers other classes of algorithms that are moving towards becoming a universal force engine that is both modular and tightly coupled to the driver codes that evaluate the potential energy surface and its derivatives.

TL;DR: In this article, the authors investigate the use of different variational principles in quantum Monte Carlo, namely, energy and variance minimization, for estimating the energy and excitation energies of electronic excited states.

TL;DR: In this article, the authors present comprehensive, fully converged momentum distributions for water at several thermodynamic state points, focusing on the components that cannot be described in terms of a scalar contribution to the quantum kinetic energy, and providing a benchmark that can serve as a reference for future simulations and experiments.

TL;DR: This work investigates the use of different variational principles in quantum Monte Carlo, namely, energy and variance minimization, prompted by the interest in the robust and accurate estimation of electronic excited states.

TL;DR: In this paper, the authors present a fully-converged momentum distribution for water at several thermodynamic state points, focusing on the components that cannot be described in terms of a scalar contribution to the quantum kinetic energy.